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| SMILES: | O=C(Nc1cc2c(nc1)cccc2)C(NC(=O)C([NH3+])CCc1ccccc1)CCC[NH3+] |
| InChI: | InChI=1/C24H29N5O2/c25-14-6-11-22(29-23(30)20(26)13-12-17-7-2-1-3-8-17)24(31)28-19-15-18-9-4-5-10-21(18)27-16-19/h1-5,7-10,15-16,20,22H,6,11-14,25-26H2,(H,28,31)(H,29,30)/p+2/t20-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=98.6085 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.545 g/mol | logS: -4.1167 | SlogP: 0.92347 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0754823 | Sterimol/B1: 2.55666 | Sterimol/B2: 3.61964 | Sterimol/B3: 3.87525 | |||
| Sterimol/B4: 14.6292 | Sterimol/L: 16.5771 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 782.744 | Positive charged surface: 549.966 | Negative charged surface: 227.38 | Volume: 430.625 | |||
| Hydrophobic surface: 557.133 | Hydrophilic surface: 225.611 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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